# from hmb; for bis his hemes
# check reaction field energy; 
# hard charge for hemes (+2 or 3 or Fe =0.25 on heme N's); standard charges on His 
# Em at -220

CONFLIST HMB        HMBBK HMB01 HMB+1 

NATOM    HMBBK      0
NATOM    HMB01      80
NATOM    HMB+1      80

IATOM    HMB01 aCB  0
IATOM    HMB01 1HB  1
IATOM    HMB01 2HB  2
IATOM    HMB01 aCG  3
IATOM    HMB01 aND1 4
IATOM    HMB01 aHD1 5
IATOM    HMB01 aCE1 6
IATOM    HMB01 aHE1 7
IATOM    HMB01 aNE2 8
IATOM    HMB01 aCD2 9
IATOM    HMB01 aHD2 10
IATOM    HMB01 bCB  11
IATOM    HMB01 3HB  12
IATOM    HMB01 4HB  13
IATOM    HMB01 bCG  14
IATOM    HMB01 bND1 15
IATOM    HMB01 bHD1 16
IATOM    HMB01 bCE1 17
IATOM    HMB01 bHE1 18
IATOM    HMB01 bNE2 19
IATOM    HMB01 bCD2 20
IATOM    HMB01 bHD2 21
IATOM    HMB01 FE   22
IATOM    HMB01  CHA 23
IATOM    HMB01  CHB 24
IATOM    HMB01  CHC 25
IATOM    HMB01  CHD 26
IATOM    HMB01  N A 27
IATOM    HMB01  C1A 28
IATOM    HMB01  C2A 29
IATOM    HMB01  C3A 30
IATOM    HMB01  C4A 31
IATOM    HMB01  CMA 32
IATOM    HMB01  N B 33
IATOM    HMB01  C1B 34
IATOM    HMB01  C2B 35
IATOM    HMB01  C3B 36
IATOM    HMB01  CAB 37
IATOM    HMB01  CBB 38
IATOM    HMB01  C4B 39
IATOM    HMB01  CMB 40
IATOM    HMB01  N C 41
IATOM    HMB01  C1C 42
IATOM    HMB01  C2C 43
IATOM    HMB01  C3C 44
IATOM    HMB01  C4C 45
IATOM    HMB01  CMC 46
IATOM    HMB01  CAC 47
IATOM    HMB01  CBC 48
IATOM    HMB01  N D 49
IATOM    HMB01  C1D 50
IATOM    HMB01  C2D 51
IATOM    HMB01  C3D 52
IATOM    HMB01  C4D 53
IATOM    HMB01  CMD 54
IATOM    HMB01  HHA 55
IATOM    HMB01  HHB 56
IATOM    HMB01  HHC 57
IATOM    HMB01  HHD 58
IATOM    HMB01 1HMA 59
IATOM    HMB01 2HMA 60
IATOM    HMB01 3HMA 61
IATOM    HMB01 1HMB 62
IATOM    HMB01 2HMB 63
IATOM    HMB01 3HMB 64
IATOM    HMB01 1HAB 65
IATOM    HMB01 2HAB 66
IATOM    HMB01 1HBB 67
IATOM    HMB01 2HBB 68
IATOM    HMB01 3HBB 69
IATOM    HMB01 1HMC 70
IATOM    HMB01 2HMC 71
IATOM    HMB01 3HMC 72
IATOM    HMB01  HAC 73
IATOM    HMB01 1HBC 74
IATOM    HMB01 2HBC 75
IATOM    HMB01 3HBC 76
IATOM    HMB01 1HMD 77
IATOM    HMB01 2HMD 78
IATOM    HMB01 3HMD 79
IATOM    HMB+1 aCB  0
IATOM    HMB+1 1HB  1
IATOM    HMB+1 2HB  2
IATOM    HMB+1 aCG  3
IATOM    HMB+1 aND1 4
IATOM    HMB+1 aHD1 5
IATOM    HMB+1 aCE1 6
IATOM    HMB+1 aHE1 7
IATOM    HMB+1 aNE2 8
IATOM    HMB+1 aCD2 9
IATOM    HMB+1 aHD2 10
IATOM    HMB+1 bCB  11
IATOM    HMB+1 3HB  12
IATOM    HMB+1 4HB  13
IATOM    HMB+1 bCG  14
IATOM    HMB+1 bND1 15
IATOM    HMB+1 bHD1 16
IATOM    HMB+1 bCE1 17
IATOM    HMB+1 bHE1 18
IATOM    HMB+1 bNE2 19
IATOM    HMB+1 bCD2 20
IATOM    HMB+1 bHD2 21
IATOM    HMB+1 FE   22
IATOM    HMB+1  CHA 23
IATOM    HMB+1  CHB 24
IATOM    HMB+1  CHC 25
IATOM    HMB+1  CHD 26
IATOM    HMB+1  N A 27
IATOM    HMB+1  C1A 28
IATOM    HMB+1  C2A 29
IATOM    HMB+1  C3A 30
IATOM    HMB+1  C4A 31
IATOM    HMB+1  CMA 32
IATOM    HMB+1  N B 33
IATOM    HMB+1  C1B 34
IATOM    HMB+1  C2B 35
IATOM    HMB+1  C3B 36
IATOM    HMB+1  CAB 37
IATOM    HMB+1  CBB 38
IATOM    HMB+1  C4B 39
IATOM    HMB+1  CMB 40
IATOM    HMB+1  N C 41
IATOM    HMB+1  C1C 42
IATOM    HMB+1  C2C 43
IATOM    HMB+1  C3C 44
IATOM    HMB+1  C4C 45
IATOM    HMB+1  CMC 46
IATOM    HMB+1  CAC 47
IATOM    HMB+1  CBC 48
IATOM    HMB+1  N D 49
IATOM    HMB+1  C1D 50
IATOM    HMB+1  C2D 51
IATOM    HMB+1  C3D 52
IATOM    HMB+1  C4D 53
IATOM    HMB+1  CMD 54
IATOM    HMB+1  HHA 55
IATOM    HMB+1  HHB 56
IATOM    HMB+1  HHC 57
IATOM    HMB+1  HHD 58
IATOM    HMB+1 1HMA 59
IATOM    HMB+1 2HMA 60
IATOM    HMB+1 3HMA 61
IATOM    HMB+1 1HMB 62
IATOM    HMB+1 2HMB 63
IATOM    HMB+1 3HMB 64
IATOM    HMB+1 1HAB 65
IATOM    HMB+1 2HAB 66
IATOM    HMB+1 1HBB 67
IATOM    HMB+1 2HBB 68
IATOM    HMB+1 3HBB 69
IATOM    HMB+1 1HMC 70
IATOM    HMB+1 2HMC 71
IATOM    HMB+1 3HMC 72
IATOM    HMB+1  HAC 73
IATOM    HMB+1 1HBC 74
IATOM    HMB+1 2HBC 75
IATOM    HMB+1 3HBC 76
IATOM    HMB+1 1HMD 77
IATOM    HMB+1 2HMD 78
IATOM    HMB+1 3HMD 79

ATOMNAME HMB01    0 aCB 
ATOMNAME HMB01    1 1HB 
ATOMNAME HMB01    2 2HB 
ATOMNAME HMB01    3 aCG 
ATOMNAME HMB01    4 aND1
ATOMNAME HMB01    5 aHD1
ATOMNAME HMB01    6 aCE1
ATOMNAME HMB01    7 aHE1
ATOMNAME HMB01    8 aNE2
ATOMNAME HMB01    9 aCD2
ATOMNAME HMB01   10 aHD2
ATOMNAME HMB01   11 bCB 
ATOMNAME HMB01   12 3HB 
ATOMNAME HMB01   13 4HB 
ATOMNAME HMB01   14 bCG 
ATOMNAME HMB01   15 bND1
ATOMNAME HMB01   16 bHD1
ATOMNAME HMB01   17 bCE1
ATOMNAME HMB01   18 bHE1
ATOMNAME HMB01   19 bNE2
ATOMNAME HMB01   20 bCD2
ATOMNAME HMB01   21 bHD2
ATOMNAME HMB01   22 FE  
ATOMNAME HMB01   23  CHA
ATOMNAME HMB01   24  CHB
ATOMNAME HMB01   25  CHC
ATOMNAME HMB01   26  CHD
ATOMNAME HMB01   27  N A
ATOMNAME HMB01   28  C1A
ATOMNAME HMB01   29  C2A
ATOMNAME HMB01   30  C3A
ATOMNAME HMB01   31  C4A
ATOMNAME HMB01   32  CMA
ATOMNAME HMB01   33  N B
ATOMNAME HMB01   34  C1B
ATOMNAME HMB01   35  C2B
ATOMNAME HMB01   36  C3B
ATOMNAME HMB01   37  CAB
ATOMNAME HMB01   38  CBB
ATOMNAME HMB01   39  C4B
ATOMNAME HMB01   40  CMB
ATOMNAME HMB01   41  N C
ATOMNAME HMB01   42  C1C
ATOMNAME HMB01   43  C2C
ATOMNAME HMB01   44  C3C
ATOMNAME HMB01   45  C4C
ATOMNAME HMB01   46  CMC
ATOMNAME HMB01   47  CAC
ATOMNAME HMB01   48  CBC
ATOMNAME HMB01   49  N D
ATOMNAME HMB01   50  C1D
ATOMNAME HMB01   51  C2D
ATOMNAME HMB01   52  C3D
ATOMNAME HMB01   53  C4D
ATOMNAME HMB01   54  CMD
ATOMNAME HMB01   55  HHA
ATOMNAME HMB01   56  HHB
ATOMNAME HMB01   57  HHC
ATOMNAME HMB01   58  HHD
ATOMNAME HMB01   59 1HMA
ATOMNAME HMB01   60 2HMA
ATOMNAME HMB01   61 3HMA
ATOMNAME HMB01   62 1HMB
ATOMNAME HMB01   63 2HMB
ATOMNAME HMB01   64 3HMB
ATOMNAME HMB01   65 1HAB
ATOMNAME HMB01   66 2HAB
ATOMNAME HMB01   67 1HBB
ATOMNAME HMB01   68 2HBB
ATOMNAME HMB01   69 3HBB
ATOMNAME HMB01   70 1HMC
ATOMNAME HMB01   71 2HMC
ATOMNAME HMB01   72 3HMC
ATOMNAME HMB01   73  HAC
ATOMNAME HMB01   74 1HBC
ATOMNAME HMB01   75 2HBC
ATOMNAME HMB01   76 3HBC
ATOMNAME HMB01   77 1HMD
ATOMNAME HMB01   78 2HMD
ATOMNAME HMB01   79 3HMD
ATOMNAME HMB+1    0 aCB 
ATOMNAME HMB+1    1 1HB 
ATOMNAME HMB+1    2 2HB 
ATOMNAME HMB+1    3 aCG 
ATOMNAME HMB+1    4 aND1
ATOMNAME HMB+1    5 aHD1
ATOMNAME HMB+1    6 aCE1
ATOMNAME HMB+1    7 aHE1
ATOMNAME HMB+1    8 aNE2
ATOMNAME HMB+1    9 aCD2
ATOMNAME HMB+1   10 aHD2
ATOMNAME HMB+1   11 bCB 
ATOMNAME HMB+1   12 3HB 
ATOMNAME HMB+1   13 4HB 
ATOMNAME HMB+1   14 bCG 
ATOMNAME HMB+1   15 bND1
ATOMNAME HMB+1   16 bHD1
ATOMNAME HMB+1   17 bCE1
ATOMNAME HMB+1   18 bHE1
ATOMNAME HMB+1   19 bNE2
ATOMNAME HMB+1   20 bCD2
ATOMNAME HMB+1   21 bHD2
ATOMNAME HMB+1   22 FE  
ATOMNAME HMB+1   23  CHA
ATOMNAME HMB+1   24  CHB
ATOMNAME HMB+1   25  CHC
ATOMNAME HMB+1   26  CHD
ATOMNAME HMB+1   27  N A
ATOMNAME HMB+1   28  C1A
ATOMNAME HMB+1   29  C2A
ATOMNAME HMB+1   30  C3A
ATOMNAME HMB+1   31  C4A
ATOMNAME HMB+1   32  CMA
ATOMNAME HMB+1   33  N B
ATOMNAME HMB+1   34  C1B
ATOMNAME HMB+1   35  C2B
ATOMNAME HMB+1   36  C3B
ATOMNAME HMB+1   37  CAB
ATOMNAME HMB+1   38  CBB
ATOMNAME HMB+1   39  C4B
ATOMNAME HMB+1   40  CMB
ATOMNAME HMB+1   41  N C
ATOMNAME HMB+1   42  C1C
ATOMNAME HMB+1   43  C2C
ATOMNAME HMB+1   44  C3C
ATOMNAME HMB+1   45  C4C
ATOMNAME HMB+1   46  CMC
ATOMNAME HMB+1   47  CAC
ATOMNAME HMB+1   48  CBC
ATOMNAME HMB+1   49  N D
ATOMNAME HMB+1   50  C1D
ATOMNAME HMB+1   51  C2D
ATOMNAME HMB+1   52  C3D
ATOMNAME HMB+1   53  C4D
ATOMNAME HMB+1   54  CMD
ATOMNAME HMB+1   55  HHA
ATOMNAME HMB+1   56  HHB
ATOMNAME HMB+1   57  HHC
ATOMNAME HMB+1   58  HHD
ATOMNAME HMB+1   59 1HMA
ATOMNAME HMB+1   60 2HMA
ATOMNAME HMB+1   61 3HMA
ATOMNAME HMB+1   62 1HMB
ATOMNAME HMB+1   63 2HMB
ATOMNAME HMB+1   64 3HMB
ATOMNAME HMB+1   65 1HAB
ATOMNAME HMB+1   66 2HAB
ATOMNAME HMB+1   67 1HBB
ATOMNAME HMB+1   68 2HBB
ATOMNAME HMB+1   69 3HBB
ATOMNAME HMB+1   70 1HMC
ATOMNAME HMB+1   71 2HMC
ATOMNAME HMB+1   72 3HMC
ATOMNAME HMB+1   73  HAC
ATOMNAME HMB+1   74 1HBC
ATOMNAME HMB+1   75 2HBC
ATOMNAME HMB+1   76 3HBC
ATOMNAME HMB+1   77 1HMD
ATOMNAME HMB+1   78 2HMD
ATOMNAME HMB+1   79 3HMD































#1.Basic Conformer Information: name, pka, em, rxn. 
# THIS SECTION IS TO BE CALIBRATED !!!
#23456789A123456789B123456789C
PROTON   HMB01      0
PKA      HMB01      0.0
ELECTRON HMB01      0
EM       HMB01      0.0
RXN      HMB01      -0.5 #from hem.tpl -Yifan, used in the oxidase 2006 paper
#RXN      HMB01      -9.283 # from guass calculation

PROTON   HMB+1      0
PKA      HMB+1      0.0
ELECTRON HMB+1      -1
EM       HMB+1      -220
RXN      HMB+1      -11.1 #from hem.tpl -Yifan, used in the oxidase 2006 paper
#RXN      HMB+1      -15.667 # from guass calculation

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#first his
CONNECT  HMB01 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  HMB01 1HB  s         0    aCB
CONNECT  HMB01 2HB  s         0    aCB
CONNECT  HMB01 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HMB01 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HMB01 aHD1 s         0    aND1
CONNECT  HMB01 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HMB01 aHE1 s         0    aCE1
CONNECT  HMB01 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HMB01 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HMB01 aHD2 s         0    aCD2
#his
CONNECT  HMB01 bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  HMB01 3HB  s         0    bCB
CONNECT  HMB01 4HB  s         0    bCB
CONNECT  HMB01 bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  HMB01 bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  HMB01 bHD1 s         0    bND1
CONNECT  HMB01 bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  HMB01 bHE1 s         0    bCE1
CONNECT  HMB01 bNE2 sp2       0    bCE1 0    bCD2 0    FE
CONNECT  HMB01 bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  HMB01 bHD2 s         0    bCD2
#heme
CONNECT  HMB01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bNE2   
CONNECT  HMB01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HMB01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HMB01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HMB01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HMB01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HMB01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HMB01  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HMB01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HMB01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HMB01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA 
CONNECT  HMB01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HMB01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HMB01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HMB01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HMB01  CAB sp3       0     C3B 0     CBB 0    1HAB 0    2HAB
CONNECT  HMB01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HMB01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HMB01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HMB01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HMB01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HMB01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HMB01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HMB01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HMB01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HMB01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HMB01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HMB01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HMB01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HMB01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HMB01  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HMB01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HMB01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HMB01  HHA s         0     CHA
CONNECT  HMB01  HHB s         0     CHB
CONNECT  HMB01  HHC s         0     CHC
CONNECT  HMB01  HHD s         0     CHD
CONNECT  HMB01 1HMA s         0     CMA
CONNECT  HMB01 2HMA s         0     CMA
CONNECT  HMB01 3HMA s         0     CMA
CONNECT  HMB01 1HMB s         0     CMB
CONNECT  HMB01 2HMB s         0     CMB
CONNECT  HMB01 3HMB s         0     CMB
CONNECT  HMB01 1HAB s         0     CAB
CONNECT  HMB01 2HAB s         0     CAB
CONNECT  HMB01 1HBB s         0     CBB
CONNECT  HMB01 2HBB s         0     CBB
CONNECT  HMB01 3HBB s         0     CBB
CONNECT  HMB01 1HMC s         0     CMC
CONNECT  HMB01 2HMC s         0     CMC
CONNECT  HMB01 3HMC s         0     CMC
CONNECT  HMB01  HAC s         0     CAC
CONNECT  HMB01 1HBC s         0     CBC
CONNECT  HMB01 2HBC s         0     CBC
CONNECT  HMB01 3HBC s         0     CBC
CONNECT  HMB01 1HMD s         0     CMD
CONNECT  HMB01 2HMD s         0     CMD
CONNECT  HMB01 3HMD s         0     CMD

CONNECT  HMB+1 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA 
CONNECT  HMB+1 1HB  s         0    aCB
CONNECT  HMB+1 2HB  s         0    aCB
CONNECT  HMB+1 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HMB+1 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HMB+1 aHD1 s         0    aND1
CONNECT  HMB+1 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HMB+1 aHE1 s         0    aCE1
CONNECT  HMB+1 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HMB+1 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HMB+1 aHD2 s         0    aCD2

CONNECT  HMB+1 bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  HMB+1 3HB  s         0    bCB
CONNECT  HMB+1 4HB  s         0    bCB
CONNECT  HMB+1 bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  HMB+1 bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  HMB+1 bHD1 s         0    bND1
CONNECT  HMB+1 bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  HMB+1 bHE1 s         0    bCE1
CONNECT  HMB+1 bNE2 sp2       0    bCE1 0    bCD2 0    FE
CONNECT  HMB+1 bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  HMB+1 bHD2 s         0    bCD2

CONNECT  HMB+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bNE2
CONNECT  HMB+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HMB+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HMB+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HMB+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HMB+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HMB+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HMB+1  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HMB+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HMB+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HMB+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA  
CONNECT  HMB+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HMB+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HMB+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HMB+1  C3B sp2       0     C2B 0     C4B 0     CAB
CONNECT  HMB+1  CAB sp3       0     C3B 0     CBB 0    1HAB 0    2HAB
CONNECT  HMB+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HMB+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HMB+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HMB+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HMB+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HMB+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HMB+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HMB+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HMB+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HMB+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HMB+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HMB+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HMB+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HMB+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HMB+1  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HMB+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HMB+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HMB+1  HHA s         0     CHA
CONNECT  HMB+1  HHB s         0     CHB
CONNECT  HMB+1  HHC s         0     CHC
CONNECT  HMB+1  HHD s         0     CHD
CONNECT  HMB+1 1HMA s         0     CMA
CONNECT  HMB+1 2HMA s         0     CMA
CONNECT  HMB+1 3HMA s         0     CMA
CONNECT  HMB+1 1HMB s         0     CMB
CONNECT  HMB+1 2HMB s         0     CMB
CONNECT  HMB+1 3HMB s         0     CMB
CONNECT  HMB+1 1HAB s         0     CAB
CONNECT  HMB+1 2HAB s         0     CAB
CONNECT  HMB+1 1HBB s         0     CBB
CONNECT  HMB+1 2HBB s         0     CBB
CONNECT  HMB+1 3HBB s         0     CBB
CONNECT  HMB+1 1HMC s         0     CMC
CONNECT  HMB+1 2HMC s         0     CMC
CONNECT  HMB+1 3HMC s         0     CMC
CONNECT  HMB+1  HAC s         0     CAC
CONNECT  HMB+1 1HBC s         0     CBC
CONNECT  HMB+1 2HBC s         0     CBC
CONNECT  HMB+1 3HBC s         0     CBC
CONNECT  HMB+1 1HMD s         0     CMD
CONNECT  HMB+1 2HMD s         0     CMD
CONNECT  HMB+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HMB   FE   1.45
RADIUS   HMB    CAB 1.80
RADIUS   HMB    CBB 1.80
RADIUS   HMB    CHA 1.80
RADIUS   HMB    CHB 1.80
RADIUS   HMB    CHC 1.80
RADIUS   HMB    CHD 1.80
RADIUS   HMB    N A 1.50
RADIUS   HMB    C1A 1.80
RADIUS   HMB    C2A 1.80
RADIUS   HMB    C3A 1.80
RADIUS   HMB    C4A 1.80
RADIUS   HMB    CMA 1.80
RADIUS   HMB    N B 1.50
RADIUS   HMB    C1B 1.80
RADIUS   HMB    C2B 1.80
RADIUS   HMB    C3B 1.80
RADIUS   HMB    C4B 1.80
RADIUS   HMB    CMB 1.80
RADIUS   HMB    N C 1.50
RADIUS   HMB    C1C 1.80
RADIUS   HMB    C2C 1.80
RADIUS   HMB    C3C 1.80
RADIUS   HMB    C4C 1.80
RADIUS   HMB    CMC 1.80
RADIUS   HMB    N D 1.50
RADIUS   HMB    C1D 1.80
RADIUS   HMB    C2D 1.80
RADIUS   HMB    C3D 1.80
RADIUS   HMB    C4D 1.80
RADIUS   HMB    CMD 1.80
RADIUS   HMB    CAC 1.70
RADIUS   HMB    CBC 1.70
RADIUS   HMB    HHA 1.00
RADIUS   HMB    HHB 1.00
RADIUS   HMB    HHC 1.00
RADIUS   HMB    HHD 1.00
RADIUS   HMB   1HMA 1.00
RADIUS   HMB   2HMA 1.00
RADIUS   HMB   3HMA 1.00
RADIUS   HMB   1HMB 1.00
RADIUS   HMB   2HMB 1.00
RADIUS   HMB   3HMB 1.00
RADIUS   HMB   1HAB 1.00
RADIUS   HMB   2HAB 1.00
RADIUS   HMB   1HBB 1.00
RADIUS   HMB   2HBB 1.00
RADIUS   HMB   3HBB 1.00
RADIUS   HMB   1HMC 1.00
RADIUS   HMB   2HMC 1.00
RADIUS   HMB   3HMC 1.00
RADIUS   HMB    HAC 1.00
RADIUS   HMB   1HBC 1.00
RADIUS   HMB   2HBC 1.00
RADIUS   HMB   3HBC 1.00
RADIUS   HMB   1HMD 1.00
RADIUS   HMB   2HMD 1.00
RADIUS   HMB   3HMD 1.00
RADIUS   HMB   aCB  2.00
RADIUS   HMB   1HB  1.00
RADIUS   HMB   2HB  1.00
RADIUS   HMB   aCG  1.70
RADIUS   HMB   aND1 1.50
RADIUS   HMB   aHD1 1.00
RADIUS   HMB   aCE1 1.70
RADIUS   HMB   aHE1 1.00
RADIUS   HMB   aNE2 1.50
RADIUS   HMB   aCD2 1.70
RADIUS   HMB   aHD2 1.00
RADIUS   HMB   bCB  2.00
RADIUS   HMB   3HB  1.00
RADIUS   HMB   4HB  1.00
RADIUS   HMB   bCG  1.70
RADIUS   HMB   bND1 1.50
RADIUS   HMB   bHD1 1.00
RADIUS   HMB   bCE1 1.70
RADIUS   HMB   bHE1 1.00
RADIUS   HMB   bNE2 1.50
RADIUS   HMB   bCD2 1.70
RADIUS   HMB   bHD2 1.00

CHARGE   HMB01 FE     2.00
CHARGE   HMB01  N A  -0.50
CHARGE   HMB01  N B  -0.50
CHARGE   HMB01  N C  -0.50
CHARGE   HMB01  N D  -0.50
CHARGE   HMB01 aCB    0.125
CHARGE   HMB01 aCG    0.155
CHARGE   HMB01 aNE2  -0.560
CHARGE   HMB01 aCE1   0.155
CHARGE   HMB01 aHE1   0.125
CHARGE   HMB01 aND1  -0.400
CHARGE   HMB01 aHD1   0.400
CHARGE   HMB01 aCD2  -0.125
CHARGE   HMB01 aHD2   0.125
CHARGE   HMB01 bCB    0.125
CHARGE   HMB01 bCG    0.155
CHARGE   HMB01 bNE2  -0.560
CHARGE   HMB01 bCE1   0.155
CHARGE   HMB01 bHE1   0.125
CHARGE   HMB01 bND1  -0.400
CHARGE   HMB01 bHD1   0.400
CHARGE   HMB01 bCD2  -0.125
CHARGE   HMB01 bHD2   0.125
CHARGE   HMB+1 FE     3.00
CHARGE   HMB+1  N A  -0.50
CHARGE   HMB+1  N B  -0.50
CHARGE   HMB+1  N C  -0.50
CHARGE   HMB+1  N D  -0.50
CHARGE   HMB+1 aCB    0.125
CHARGE   HMB+1 aCG    0.155
CHARGE   HMB+1 aNE2  -0.560
CHARGE   HMB+1 aCE1   0.155
CHARGE   HMB+1 aHE1   0.125
CHARGE   HMB+1 aND1  -0.400
CHARGE   HMB+1 aHD1   0.400
CHARGE   HMB+1 aCD2  -0.125
CHARGE   HMB+1 aHD2   0.125
CHARGE   HMB+1 bCB    0.125
CHARGE   HMB+1 bCG    0.155
CHARGE   HMB+1 bNE2  -0.560
CHARGE   HMB+1 bCE1   0.155
CHARGE   HMB+1 bHE1   0.125
CHARGE   HMB+1 bND1  -0.400
CHARGE   HMB+1 bHD1   0.400
CHARGE   HMB+1 bCD2  -0.125
CHARGE   HMB+1 bHD2   0.125


